Molecule

ID:17324

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O₂
Molecular Mass
192.17472
Exact Mass
192.06472552
Charge
0
InChI
InChI=1S/C8H8N4O2/c1-4-3-5(2)12-8(9-4)10-6(11-12)7(13)14/h3H,1-2H3,(H,13,14)
InChIKey
LIVBNPDDJKFYDF-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)n2c(n1)nc(n2)C(=O)O
Isomeric Smiles
n12c(nc(n1)C(=O)O)nc(cc2C)C
Calculated Properties
JChem
Acid pKa
2.74083
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6825086
LogD (pH = 7.4)
-2.5375798
Log P
1.0177747
Molar Refractivity
60.2632
Polarizability
17.514736
Polar Surface Area
80.38
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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